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                             36 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Ab initio approaches for N 2 + and N 2 + / He ions towards modeling of the N 2 + ion in cold helium plasma Beseda, M.
1215 C p.
 artikel
2 Ab initio chemical kinetics of methylcyclohexyl radical with O2 Xing, Lili
1215 C p.
 artikel
3 Acetophenone and benzophenone adsorption studies on θ-phosphorene nanosheets – A DFT investigation Nagarajan, V.
1215 C p.
 artikel
4 A comparative computational study of binary complexes of the structural isomers, propargylimine and acrylonitrile, with small molecules in the interstellar medium (ism) A. C. McDowel, Sean
1215 C p.
 artikel
5 A comparative study of the potential energy surfaces of (CO)2, CO-CS and (CS)2 Oram, Binod Kumar
1215 C p.
 artikel
6 Adsorption of glyphosate on graphene and functionalized graphenes: A DFT study Mojica-Sánchez, Juan Pablo
1215 C p.
 artikel
7 Adsorptive capacity of a g-C3N4 matrix for thiamethoxam removal: A DFT study Cruz, Állefe Barbosa
1215 C p.
 artikel
8 An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion Pye, Cory C.
1215 C p.
 artikel
9 Analysis of the sidechain structures of amino acids and peptides and a deduced method for the efficient search of peptide conformations Yuan, Bowen
1215 C p.
 artikel
10 Can N2O act as a catalyst in the Atmosphere? A case study for the oxidation of CO by Criegee intermediate (CH2OO) Anand, Vishva Jeet
1215 C p.
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11 Chemical kinetics and mechanism of BOH (1A') reaction with CH2 (3B1) Hassani, Nasim
1215 C p.
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12 Computational studies on the reaction pathways of trifluoromethyloxazolones with both α,β and α,β,γ,δ-unsaturated Fischer carbenes Velazco-Cabral, Iván
1215 C p.
 artikel
13 Computational study of the effect of Fe-doping on the sensing characteristics of BC3 nano-sheet toward sulfur trioxide Altimari, Usama S.
1215 C p.
 artikel
14 Diffusion equation analysis of collisional energy transfer between highly excited molecules and a bath gas Strekalov, Mikhail L.
1215 C p.
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15 Editorial Board
1215 C p.
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16 Effect of double bond on electronic and optical properties of coelenteramide: A time-dependent density functional theory investigation Xie, Jin-Mei
1215 C p.
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17 Electronic properties and chemical reactivity of biogenic amine neurotransmitters in gas and solution phase: A DFT study Tedy, Annette Mariya
1215 C p.
 artikel
18 Electronic structure, nature of bond and carbonyl vibrational frequency analysis of half-sandwich complexes [(η6-arene)M(CO)3] (arene = hexafluorobenzene, 1,3,5-trifluorobenzene, benzene, 1,3,5-trimethylbenzene, hexamethylbenzene; M = Cr, Mo, W); A theoretical study Nassery-Thekyeh, Zeinab
1215 C p.
 artikel
19 First-principles calculations to investigate strain effects on structural, electronic, elastic and transport properties of Cs2PdBr6 Boubekraoui, Amina
1215 C p.
 artikel
20 First-principles study on the luminescence property of a single-molecule near metallic nanoclusters Cao, Dongwei
1215 C p.
 artikel
21 Linear, nonlinear optical properties and structure-property relationships in ESIPT-rhodols Yadav, Sagar B.
1215 C p.
 artikel
22 Mechanistic aspects of the Diels-Alder reaction between (E)-N-benzylidene-2,2-difluoro-1-phenylethenamine and 2-vinyl pyridine: A molecular electron density theory study Soleymani, Mousa
1215 C p.
 artikel
23 Molecular structure and excitation characteristics of DHR under different external electric fields Wu, ShiQuan
1215 C p.
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24 New insights into the covalent functionalization of black and blue phosphorene Denis, Pablo A.
1215 C p.
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25 Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study Silva, Adilson Luís Pereira
1215 C p.
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26 Quantum chemical design of near-infrared retinal-based pigments and evaluating their vibronic/electronic properties Borji, Shabnam
1215 C p.
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27 ReaxFF/lg molecular dynamics study on thermolysis mechanism of NTO/HTPB plastic bonded explosive Yuan, Xiaofeng
1215 C p.
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28 Similarity and dissimilarity between water and methanol in solvent effects on the spectroscopic properties of aniline: Molecular dynamics and time-dependent DFT studies Watanabe, Takumi
1215 C p.
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29 Spin and orbital magnetism of exohedral fullerene doped with single transition metal atom (Sc-Ni): A relativistic density functional theory study Hemati Chegeni, M.
1215 C p.
 artikel
30 Substituent effect on the reductive decomposition thermodynamics and kinetics of PFA ethylene carbonates for facilitating SEI formation of LIB Liu, Xiao
1215 C p.
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31 Sumanene as a delivery carrier for methimazole drug: DFT, AIM, SERS and solvent effects Al-Otaibi, Jamelah S.
1215 C p.
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32 The chemical thermodynamics and diamagnetism of n-alkanes. Calculations up to n-C110H222 from quantum chemical computations and experimental values Audran, Gérard
1215 C p.
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33 The conformational control of small D-A-D organic solar cells for large power conversion efficiency: A deep quantum chemistry analysis Ali, Usman
1215 C p.
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34 The drug delivery of hydrea anticancer by a nanocone-oxide: Computational assessments Kadhim, Mustafa M.
1215 C p.
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35 Theoretical investigation on the sensing mechanism of a fluorescent probe 3TBN for cyanide anion detection Ma, Yinhua
1215 C p.
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36 Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound Mohammadi, Mohsen Doust
1215 C p.
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                             36 gevonden resultaten
 
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